Geometry & MOs

Info

ID:	301489
PubChem CID:	123081804
Reduced:	OSCl2N4H26C27 (1)
Stoich.:	ABC2D4E26F27 (1)
Weight, g/mol:	523.084781
ΔH_f, kcal/mol:	85.8
Dipole, Da:	4.12
IP(EA), eV:	-8.96(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2,4-dimethoxy-5-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CC=C2COC3=CC=CC=C3)SCC4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations